ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7725047

Chemical ID:

7725047

Name [?]:

None

SMILES [?]:

c1cc(cnc1)c2nnc3n2nc(cc3)SCC(=O)N

InChi [?]:

InChI=1/C12H10N6OS/c13-9(19)7-20-11-4-3-10-15-16-12(18(10)17-11)8-2-1-5-14-6-8/h1-6H,7H2,(H2,13,19)

InChi Info:

AuxInfo=1/1/N:1,2,15,14,6,4,17,3,18,10,13,7,20,5,9,8,12,11,19,16/rA:20nCCCCNCCNNCNNCCCSCCON/rB:s1;d2;s3;d4;d1s5;s3;d7;s8;d9;s7s10;s11;d12;s13;s10d14;s13;s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₀N₆OS
All Atoms:	30
Heavy Atoms:	20
Chiral Atoms:	None

ZAP Information [?]

Total:	8.20716
Area:	460.815
Solvation:	-3.31322
Coulombic:	-39.9696

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	0.99
LogP (Chemaxon):	None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value